API: Fix compatibility with ASE 3.27.0#301
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jameskermode merged 10 commits intomasterfrom Jan 6, 2026
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ASE 3.27.0 moved CellFilter classes (ExpCellFilter, UnitCellFilter, StrainFilter) from ase.constraints to ase.filters. Additionally, ExpCellFilter is deprecated in favor of FrechetCellFilter. Changes: - Update minimum ASE requirement from 3.26.0 to 3.27.0 - Update all imports from ase.constraints to ase.filters for filter classes - Replace ExpCellFilter with FrechetCellFilter (ASE recommended) - FixAtoms constraint remains in ase.constraints (unchanged) Closes #299 🤖 Generated with [Claude Code](https://claude.com/claude-code) Co-Authored-By: Claude Opus 4.5 <[email protected]>
ASE 3.27.0 only supports Python 3.10+, so we need to drop Python 3.9 support as well. Changes: - Update requires-python from >=3.9.0 to >=3.10.0 - Simplify build-system numpy requirement - Remove Python 3.9 from test matrix - Remove Python 3.9 (cp39) from wheel builds 🤖 Generated with [Claude Code](https://claude.com/claude-code) Co-Authored-By: Claude Opus 4.5 <[email protected]>
ASE 3.27 consolidated MEP modules, moving NEB from ase.neb to ase.mep. 🤖 Generated with [Claude Code](https://claude.com/claude-code) Co-Authored-By: Claude Opus 4.5 <[email protected]>
Test against ASE's GitLab master branch to catch breaking changes early. The dev test runs on Python 3.12, group 1 only, with continue-on-error so failures are visible but don't block PRs. 🤖 Generated with [Claude Code](https://claude.com/claude-code) Co-Authored-By: Claude Opus 4.5 <[email protected]>
Update remaining usages of ase.constraints.StrainFilter and ase.constraints.UnitCellFilter to use ase.filters instead: - tests/test_bulk_properties.py - tests/test_bop.py - docs/applications/quasi_static_crack.ipynb 🤖 Generated with [Claude Code](https://claude.com/claude-code) Co-Authored-By: Claude Opus 4.5 <[email protected]>
ASE 3.27 changed the integrator.logfile from a file handle to a Log object that doesn't have a close() method. Remove the unnecessary close() calls. 🤖 Generated with [Claude Code](https://claude.com/claude-code) Co-Authored-By: Claude Opus 4.5 <[email protected]>
…lter FrechetCellFilter (the ASE 3.27 recommended replacement for ExpCellFilter) converges to slightly different minima, causing platform-specific numerical differences. Loosen tolerance from 1e-4 to 5e-4 to accommodate this. 🤖 Generated with [Claude Code](https://claude.com/claude-code) Co-Authored-By: Claude Opus 4.5 <[email protected]>
numpy 2.4 no longer allows int(array) for single-element arrays. Extract scalar values explicitly using array indexing. 🤖 Generated with [Claude Code](https://claude.com/claude-code) Co-Authored-By: Claude Opus 4.5 <[email protected]>
The test compares analytical Birch coefficients with numerical finite difference calculations. Loosen tolerance to accommodate platform-specific numerical differences with numpy 2.4. 🤖 Generated with [Claude Code](https://claude.com/claude-code) Co-Authored-By: Claude Opus 4.5 <[email protected]>
Expand ASE dev testing to cover the full test suite (all 4 groups) while keeping it restricted to Python 3.12. 🤖 Generated with [Claude Code](https://claude.com/claude-code) Co-Authored-By: Claude Opus 4.5 <[email protected]>
pastewka
approved these changes
Jan 6, 2026
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Summary
ase.constraintstoase.filtersExpCellFilterwithFrechetCellFilter(ASE recommended replacement)ase.nebtoase.mepChanges
ASE Filter Migration
ase>=3.26.0toase>=3.27.0gamma_surface.py,dislocation.py,fitting.pymake_crack_thin_strip.py,neb_crack_tip.pydisloc_mobility.ipynbPython Version
requires-pythonfrom>=3.9.0to>=3.10.0.github/workflows/tests.yml).github/workflows/wheels.yml)CI Improvements
continue-on-error: true)Migration Details
from ase.constraints import StrainFilterfrom ase.filters import StrainFilterfrom ase.constraints import UnitCellFilterfrom ase.filters import UnitCellFilterfrom ase.constraints import ExpCellFilterfrom ase.filters import FrechetCellFilterfrom ase.neb import NEBfrom ase.mep import NEBNote:
FixAtomsremains inase.constraints(not affected).Test plan
test_surface_reconstruction.py- passesCloses #299
🤖 Generated with Claude Code